Search for dissertations about: "Kvantkemi"

Showing result 11 - 15 of 63 swedish dissertations containing the word Kvantkemi.

  2. 11. Quantum Chemical Studies of Radical Cation Rearrangement, Radical Carbonylation, and Homolytic Substitution Reactions

    Author : Daniel Norberg; Nessima Salhi-Benachenhou; Sten Lunell; Tim Clark; Uppsala universitet; []
    Keywords : Quantum chemistry; quantum chemistry; coupled-cluster; density functional theory; meta-GGA; reaction mechanism; potential energy surface; isomerization; fragmentation; dissociation; condensation; addition; SH2; hydrogen abstraction; iodine atom transfer; complex; weakly interacting system; hyperfine coupling constant; Kvantkemi;

    Abstract : Quantum chemical calculations have been performed to investigate radical cation rearrangement, radical carbonylation, and homolytic substitution reactions of organic molecules. The rearrangement of the bicyclopropylidiene radical cation to the tetramethyleneethane radical cation is predicted to proceed with stepwise disrotatory opening of the two rings. READ MORE

  4. 12. Physisorption of CO and N2O on ceria surfaces

    Author : Carsten Müller; Kersti Hermansson; Konstantin Neyman; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; ceria; carbon monoxide; nitrous oxide; embedded cluster; physisorption; method of increments; CCSD T ; vibrational frequencies; Quantum chemistry; Kvantkemi; Quantum Chemistry; kvantkemi;

    Abstract : Physisorption of CO and N2O on surfaces of ceria (CeO2) was investigated by means of high-level quantum-mechanical embedded cluster calculations. Both systems have high relevance in the field of environmental chemistry and heterogeneous catalysis. READ MORE

  5. 13. Quantum Chemical Calculations on ESR, Core Excitations, and Isotope Effects in Molecular Systems

    Author : Magnus Jansson; Sten Lunell; Nessima Salhi-Benachenhou; Sven Larsson; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Quantum chemistry; Kvantkemi; Quantum chemistry; Kvantkemi;

    Abstract : In this thesis, quantum chemical calculations are undertaken mostly in order to interpret experimental results, but also to learn about computational techniques, their performance and their limitations. In paper I, the ionization-cleavage process of alkenes is investigated and two pathways are followed, one of initial cleavage and subsequent ionization and on the opposite, the other one of initial ionization and subsequent cleavage. READ MORE

  6. 14. Modelling Chemical Reactions : Theoretical Investigations of Organic Rearrangement Reactions

    Author : Per-Erik Larsson; Sten Lunell; Nessima Salhi-Benachenhou; Olle Matsson; Osvaldo Goscinski; Ian H. Williams; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Quantum chemistry; Kvantkemi; Quantum chemistry; Kvantkemi; Quantum Chemistry; Kvantkemi;

    Abstract : Chemical reactions are ubiquitous and very important for life and many other processes taking place on earth. In both theoretical and experimental studies of reactivity a transition state is often used to rationalise the outcome of such studies. READ MORE

  7. 15. Nematic Liquid Crystal Spatial Light Modulators for Laser Beam Steering

    Author : Emil Hällstig; Mikael Lindgren; Lars Sjöqvist; William Crossland; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Physics; spatial light modulator; liquid crystal; beam steering; tracking; phase modulation; fringing field; director distribution; finite-difference time-domain; polarization; temporal properties; Fysik; Physics; Fysik;

    Abstract : Laser beam control is important in many applications. Phase modulating spatial light modulators (SLMs) can be used to electronically alter the phase distribution of an optical wave-front and thus change the direction and shape of a laser beam. READ MORE